MassBank Record: UF407853



 Furosemide; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407853
RECORD_TITLE: Furosemide; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4078

CH$NAME: Furosemide CH$NAME: 4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11ClN2O5S CH$EXACT_MASS: 330.0077 CH$SMILES: NS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CO2)C=C1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: KEGG D00331 CH$LINK: PUBCHEM CID:3440 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3322
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.064 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 MS$FOCUSED_ION: PRECURSOR_M/Z 329.0004 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00z0000000-8e41d38fe799d96230a6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 204.9842 C6H6ClN2O2S- 2 204.9844 -0.98 285.0106 C11H10ClN2O3S- 1 285.0106 -0.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 204.9842 4971 12 285.0106 382484.1 999 //